GENERAL INFO

Title: 000233545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NOS2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2230.50400346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0269 -0.8268 0.3927 1.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1789 -135.9052 -110.3885 -3.4545 -5.6853 1.5606

JOB |

Energies

Energy Value Units
SCF Done: -2230.50393979 Eh
Zero-point correction 0.148728 Eh
Thermal correction to Energy 0.163772 Eh
Thermal correction to Enthalpy 0.164716 Eh
Thermal correction to Gibbs Free Energy 0.104102 Eh
Sum of electronic and zero-point Energies -2230.355212 Eh
Sum of electronic and thermal Energies -2230.340168 Eh
Sum of electronic and thermal Enthalpies -2230.339224 Eh
Sum of electronic and thermal Free Energies -2230.399838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0450 -0.2629 0.8559 1.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8241 -130.2791 -118.5362 -4.5030 -5.2804 10.2178

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